4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide

C21H21FN6O5 — CID 22707479

IUPAC4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(F)c([N+](=O)[O-])c4)CC3)c2cc1OC
InChIInChI=1S/C21H21FN6O5/c1-32-18-10-14-16(11-19(18)33-2)23-12-24-20(14)26-5-7-27(8-6-26)21(29)25-13-3-4-15(22)17(9-13)28(30)31/h3-4,9-12H,5-8H2,1-2H3,(H,25,29)
InChIKeyMPTYKVXYVSRKDT-UHFFFAOYSA-N
MW456.43 g/mol
LogP3.05
Rot. Bonds5

About 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide

4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide (PubChem CID 22707479) has the molecular formula C21H21FN6O5 and a molecular weight of 456.43 g/mol. Its IUPAC name is 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide
PubChem CID22707479
Molecular FormulaC21H21FN6O5
Molecular Weight456.43 g/mol
Exact Mass456.16
IUPAC Name4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(F)c([N+](=O)[O-])c4)CC3)c2cc1OC
InChIInChI=1S/C21H21FN6O5/c1-32-18-10-14-16(11-19(18)33-2)23-12-24-20(14)26-5-7-27(8-6-26)21(29)25-13-3-4-15(22)17(9-13)28(30)31/h3-4,9-12H,5-8H2,1-2H3,(H,25,29)
InChIKeyMPTYKVXYVSRKDT-UHFFFAOYSA-N
XLogP3.05
TPSA122.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707383
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 11015336
4-(6,7-dimethoxyquinazolin-4-yl)-N-(3-propan-2-ylphenyl)piperazine-1-carboxamide
CID 22707451
N-(4-butoxyphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707356
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide
CID 10973305
4-(6,7-dimethoxyquinazolin-4-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 11112014
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538
N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707512
4-(7-ethoxy-6-methoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10115819
N-(4-cyanophenyl)-4-[7-methoxy-6-(2-methoxyethoxy)quinazolin-4-yl]piperazine-1-carboxamide
CID 10344304
2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid
CID 11190431
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide (CID 22707479) is 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide is COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(F)c([N+](=O)[O-])c4)CC3)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is MPTYKVXYVSRKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O5/c1-32-18-10-14-16(11-19(18)33-2)23-12-24-20(14)26-5-7-27(8-6-26)21(29)25-13-3-4-15(22)17(9-13)28(30)31/h3-4,9-12H,5-8H2,1-2H3,(H,25,29).
What are the key properties of 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide?
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 456.43 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-fluoro-3-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 22707479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).